[gmx-users] GAAMP parameterization

[Mohsen Ramezanpour]

Hi Everyone,

I would like to know your opinion on these questions.

I highly appreciate your comments in advance.

Cheers,
Mohsen

On Thu, Apr 27, 2017 at 10:23 PM, Mohsen Ramezanpour <
ramezanpour.mohsen at gmail.com> wrote:

> Dear Gromacs users,
>
> Using GAAMP server for parameterization, if the GAFF for
> "initial parameters" is used instead of "CGenFF":
>
> 1) Can the results still be used for using simulation in "Charmm36" force
> field? Assuming that all the other values are chosen as default ones in the
> GAAMP webpage.
>
> 2) Will the result be the same (or approximately the same) with when
> "CGenFF" is used as initial parameters?
>
> 3) Will the units for angles, dihedrals, distances, ... be in CGenFF or
> GAFF? I was wondering if I can still use the cgen_charmm2gmx.py script for
> conversions to use it in Gromacs package?
>
> As I understood from the paper, GAAMP can give output for parameterization
> in both Charmm and Amber force fields.
>
> This could be easily tested by running the same job two times.
> Unfortunately, GAAMP server has some problems at the moment so it will take
> too much time to check this.
>
> I appreciate your comments in advance.
>
> Best,
> Mohsen
>
>
> --
> *Rewards work better than punishment ...*
>



-- 
*Rewards work better than punishment ...*